Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session Y08: Polymer Rheology
11:30 AM–2:30 PM,
Friday, March 19, 2021
Sponsoring
Unit:
DPOLY
Chair: Pinar Akcora, Stevens Inst of Tech
Abstract: Y08.00008 : Dynamics and Rheology of cis-1,4-Polybutadiene melts through Systematic Bottom-up Coarse-grained Simulations*
12:54 PM–1:06 PM
Live
Presenter:
Alireza Foroozani Behbahani
(Institute of Applied and Computational Mathematics, Foundation for Research and Technology - Hellas)
Authors:
Alireza Foroozani Behbahani
(Institute of Applied and Computational Mathematics, Foundation for Research and Technology - Hellas)
Ludwig Schneider
(Institute for Theoretical Physics, Georg-August University Göttingen)
Anastassia Rissanou
(Institute of Applied and Computational Mathematics, Foundation for Research and Technology - Hellas)
Antonis Chazirakis
(Institute of Applied and Computational Mathematics, Foundation for Research and Technology - Hellas)
Petra Bačová
(Institute of Applied and Computational Mathematics, Foundation for Research and Technology - Hellas)
Pritam Kumar Jana
(Institute of Applied and Computational Mathematics, Foundation for Research and Technology - Hellas)
Wei Li
(Department of Chemical and Biomolecular Engineering, University of Tennessee)
Manolis Doxastakis
(Department of Chemical and Biomolecular Engineering, University of Tennessee)
Patrycja Polinska
(Goodyear S.A.)
Craig Burkhart
(The Goodyear Tire and Rubber Company)
Marcus Mueller
(Institute for Theoretical Physics, Georg-August University Göttingen)
Vagelis Harmandaris
(Department of Mathematics and Applied Mathematics, University of Crete)
Here we present the results of coarse-grained (CG) simulations for the dynamics and linear viscoelastic properties of cis-1,4-polybutadiene (cPB) melts. The CG model is parametrized based on an atomistic model.
At the CG level, atoms of one monomer of cPB are mapped into one CG bead. The model is a moderately CG presentation of cPB which preserves its chemical identity. Also, the nonbonded interactions of the model are hard enough to prevent chain crossings and preserving entanglement effects. The CG potentials are derived by matching local structural distributions of the CG model to those of
the atomistic model through iterative Boltzmann inversion. For matching CG and atomistic dynamics, the CG time is scaled by a time scaling factor, which compensates its lower monomeric friction coefficient. Time scaling factor is chain length dependent, however, it converges to a constant value for large chains. cPB chains of various lengths, covering the range from the unentangled to the moderately entangled regime are studied. The simulation results are compared with the experimental data.
*This work is supported by the Goodyear Tire and Rubber Company.
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